l.com]
Gesendet: Mittwoch, 30. November 2016 22:00
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high
symmetry
Hello wienusers,
thank you all for your thoughts!
@ Mr. Nestoklon: Thank you, I will for sure try your solution.
@ Mr. Fecher: Sorry
e installed.
Original Message --------
Subject: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too
high symmetry
Local Time: 30. November 2016 7:11 PM
UTC Time: 30. November 2016 18:11
From: fec...@uni-mainz.de
To: A Mailing list for WIEN2k users
I did recently calculations
itute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
Peter Blaha [pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 30. November 2016 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien]
Niedermayr
Ps: using wien2k 14.2, all patches are installed.
Original Message ----
Subject: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high
symmetry
Local Time: 30. November 2016 7:11 PM
UTC Time: 30. November 2016 18:11
From: fec...@uni-mainz.de
To: A Mailing lis
laha
[pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 30. November 2016 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high
symmetry
As far as I know, initso (in a spin-polarized case) is supposed to
create case.ksym anyway, so there is no need do th
As far as I know, initso (in a spin-polarized case) is supposed to
create case.ksym anyway, so there is no need do this copying ??
Or is there a bug in (recent) initso ??
On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote:
To avoid this behavior (which, I believe, is a bug) and DO NOT assume
inv
I'm not the absolute expert in this field, so I hope my message is correct:
I wanted to do a scf calculation (*WITH spin-orbit interaction*) in a
*spin polarize*d system *WITHOUT inversion symmetry* (space group P213).
But I have a problem with the symmetry options:
According to the manual
/<>
To avoid this behavior (which, I believe, is a bug) and DO NOT assume inversion
if it does not exist in the structure I do the following:
AFTER initso_lapw I copy original structure with the proper symmetry to the one
which is used in k generation
$ cp *.struct *.ksym
After this, rerun the k g
87 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von "Niedermayr,
Arthur" [a.niederm...@protonmail.com]
Gesendet: Mittwoch, 30. November 2016 14:04
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry
Hello wienusers,
I wanted to do a scf calculation (WITH spin-orbit interaction) in a spin
polarized system WITHOUT inversion symmetry (space group P213).
But I have a problem with the symmetry options:
According to the manual
<> (in the beginning of chapter 9)
there shouldn't be B-type operatio
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